CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	2	yes	CS	¹A^'
1	3	no	C1	¹A

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-268.179471
Energy at 298.15K	-268.187561
HF Energy	-268.179471
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3007	29.32
2	A	2947	2889	2.49
3	A	2937	2879	164.71
4	A	1549	1518	6.55
5	A	1511	1481	4.05
6	A	1366	1339	10.93
7	A	1235	1211	7.68
8	A	1187	1163	46.18
9	A	1143	1120	14.83
10	A	1105	1083	162.72
11	A	942	923	6.15
12	A	931	913	3.57
13	A	713	699	1.46
14	A	270	265	0.58
15	B	3070	3010	48.66
16	B	2973	2915	118.64
17	B	2955	2897	86.74
18	B	1508	1479	0.73
19	B	1419	1391	13.65
20	B	1325	1299	0.17
21	B	1208	1184	1.81
22	B	1135	1113	13.40
23	B	1030	1010	26.92
24	B	928	910	58.64
25	B	888	871	32.19
26	B	634	621	3.48
27	B	14	14	15.89

Unscaled Zero Point Vibrational Energy (zpe) 19993.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19601.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G*

A	B	C
0.25750	0.25046	0.14204

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.207
C2	-0.304	0.701	-0.948
C3	0.304	-0.701	-0.948
O4	0.000	1.157	0.375
O5	0.000	-1.157	0.375
H6	0.905	0.048	1.841
H7	-0.905	-0.048	1.841
H8	-1.396	0.663	-1.119
H9	1.396	-0.663	-1.119
H10	-0.157	-1.397	-1.660
H11	0.157	1.397	-1.660

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2865	2.2865	1.4253	1.4253	1.1052	1.1052	2.7930	2.7930	3.1939	3.1939
C2	2.2865		1.5283	1.4321	2.3014	3.1084	2.9490	1.1059	2.1858	2.2210	1.0975
C3	2.2865	1.5283		2.3014	1.4321	2.9490	3.1084	2.1858	1.1059	1.0975	2.2210
O4	1.4253	1.4321	2.3014		2.3145	2.0485	2.1018	2.1039	2.7375	3.2702	2.0558
O5	1.4253	2.3014	1.4321	2.3145		2.1018	2.0485	2.7375	2.1039	2.0558	3.2702
H6	1.1052	3.1084	2.9490	2.0485	2.1018		1.8117	3.7988	3.0834	3.9333	3.8259
H7	1.1052	2.9490	3.1084	2.1018	2.0485	1.8117		3.0834	3.7988	3.8259	3.9333
H8	2.7930	1.1059	2.1858	2.1039	2.7375	3.7988	3.0834		3.0900	2.4640	1.8005
H9	2.7930	2.1858	1.1059	2.7375	2.1039	3.0834	3.7988	3.0900		1.8005	2.4640
H10	3.1939	2.2210	1.0975	3.2702	2.0558	3.9333	3.8259	2.4640	1.8005		2.8120
H11	3.1939	1.0975	2.2210	2.0558	3.2702	3.8259	3.9333	1.8005	2.4640	2.8120

picture of 1,3-Dioxolane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	106.285	C1	O5	C3	106.285
C2	C3	O5	102.029	C2	C3	H9	111.008
C2	C3	H10	114.648	C3	C2	O4	102.029
C3	C2	H8	111.008	C3	C2	H11	114.648
O4	C1	O5	108.613	O4	C1	H6	107.385
O4	C1	H7	111.715	O4	C2	H8	111.304
O4	C2	H11	108.043	O5	C1	H6	111.715
O5	C1	H7	107.385	O5	C3	H9	111.304
O5	C3	H10	108.043	H6	C1	H7	110.061
H8	C2	H11	109.578	H9	C3	H10	109.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.190
2	C	-0.064
3	C	-0.064
4	O	-0.469
5	O	-0.469
6	H	0.138
7	H	0.138
8	H	0.142
9	H	0.142
10	H	0.157
11	H	0.157

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.153	1.153
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.166	-0.274	0.000
y	-0.274	-34.100	0.000
z	0.000	0.000	-25.754

Traceless
	x	y	z
x	0.761	-0.274	0.000
y	-0.274	-6.640	0.000
z	0.000	0.000	5.879

Polar
3z²-r²	11.758
x²-y²	4.934
xy	-0.274
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.181	-0.064	0.000
y	-0.064	5.021	0.000
z	0.000	0.000	6.633

<r²> (average value of r²) Å²

<r²>	93.911
(<r²>)^1/2	9.691

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-268.179481
Energy at 298.15K	-268.187587
HF Energy	-268.179481
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3021	34.89
2	A	3044	2984	48.38
3	A	3012	2953	82.76
4	A	2965	2907	83.06
5	A	2943	2886	57.65
6	A	2909	2852	139.05
7	A	1547	1517	5.84
8	A	1518	1489	4.16
9	A	1505	1476	1.41
10	A	1418	1390	14.15
11	A	1366	1339	8.23
12	A	1327	1301	0.26
13	A	1241	1217	4.76
14	A	1219	1195	6.75
15	A	1175	1152	35.33
16	A	1158	1135	14.37
17	A	1127	1105	13.53
18	A	1104	1082	159.21
19	A	1028	1008	30.63
20	A	953	935	27.48
21	A	933	914	10.09
22	A	916	898	48.06
23	A	880	862	30.32
24	A	717	703	0.80
25	A	641	628	3.48
26	A	268	263	4.95
27	A	22	22	9.50

Unscaled Zero Point Vibrational Energy (zpe) 20007.5 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19615.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G*

A	B	C
0.25854	0.24937	0.14191

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.196	-0.070	0.078
C2	-1.020	-0.668	-0.141
C3	-0.868	0.818	0.203
O4	0.301	-1.187	0.061
O5	0.460	1.093	-0.253
H6	1.638	0.006	1.092
H7	1.990	-0.194	-0.675
H8	-1.333	-0.806	-1.191
H9	-0.959	0.988	1.292
H10	-1.556	1.483	-0.333
H11	-1.717	-1.204	0.518

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.3054	2.2504	1.4311	1.4156	1.1088	1.1013	2.9229	2.6905	3.1867	3.1567
C2	2.3054		1.5328	1.4339	2.3035	3.0067	3.0935	1.1043	2.1914	2.2248	1.0992
C3	2.2504	1.5328		2.3256	1.4313	2.7801	3.1564	2.1901	1.1065	1.0966	2.2153
O4	1.4311	1.4339	2.3256		2.3075	2.0677	2.0929	2.0932	2.7996	3.2763	2.0698
O5	1.4156	2.3035	1.4313	2.3075		2.0917	2.0431	2.7753	2.1008	2.0556	3.2578
H6	1.1088	3.0067	2.7801	2.0677	2.0917		1.8127	3.8335	2.7835	3.7963	3.6127
H7	1.1013	3.0935	3.1564	2.0929	2.0431	1.8127		3.4174	3.7369	3.9375	4.0234
H8	2.9229	1.1043	2.1901	2.0932	2.7753	3.8335	3.4174		3.0867	2.4547	1.7972
H9	2.6905	2.1914	1.1065	2.7996	2.1008	2.7835	3.7369	3.0867		1.8007	2.4451
H10	3.1867	2.2248	1.0966	3.2763	2.0556	3.7963	3.9375	2.4547	1.8007		2.8226
H11	3.1567	1.0992	2.2153	2.0698	3.2578	3.6127	4.0234	1.7972	2.4451	2.8226

picture of 1,3-Dioxolane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	107.473	C1	O5	C3	104.822
C2	C3	O5	101.802	C2	C3	H9	110.884
C2	C3	H10	114.760	C3	C2	O4	103.012
C3	C2	H8	111.022	C3	C2	H11	113.798
O4	C1	O5	107.990	O4	C1	H6	108.426
O4	C1	H7	111.184	O4	C2	H8	110.598
O4	C2	H11	109.366	O5	C1	H6	111.354
O5	C1	H7	108.260	O5	C3	H9	111.167
O5	C3	H10	108.835	H6	C1	H7	109.631
H8	C2	H11	108.924	H9	C3	H10	109.203

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.186
2	C	-0.046
3	C	-0.084
4	O	-0.478
5	O	-0.455
6	H	0.128
7	H	0.149
8	H	0.144
9	H	0.142
10	H	0.163
11	H	0.150

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.144	0.332	0.402	1.257
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.776	-0.608	0.168
y	-0.608	-33.864	0.844
z	0.168	0.844	-29.404

Traceless
	x	y	z
x	5.858	-0.608	0.168
y	-0.608	-6.275	0.844
z	0.168	0.844	0.416

Polar
3z²-r²	0.833
x²-y²	8.089
xy	-0.608
xz	0.168
yz	0.844

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.607	-0.088	0.055
y	-0.088	5.041	0.091
z	0.055	0.091	5.126

<r²> (average value of r²) Å²

<r²>	93.944
(<r²>)^1/2	9.692

Conformer 3 (C1)

Jump to S1C1 S1C2

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-268.179442
Energy at 298.15K
HF Energy	-268.179442
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3010	48.93
2	A	3066	3006	29.10
3	A	2975	2916	118.12
4	A	2955	2897	86.98
5	A	2947	2890	4.08
6	A	2938	2880	163.36
7	A	1548	1518	6.67
8	A	1510	1481	3.91
9	A	1508	1478	0.72
10	A	1419	1391	13.62
11	A	1367	1340	10.89
12	A	1325	1299	0.17
13	A	1235	1211	8.05
14	A	1207	1184	1.77
15	A	1187	1163	46.21
16	A	1142	1120	13.83
17	A	1134	1112	13.44
18	A	1105	1083	163.47
19	A	1030	1010	27.35
20	A	941	923	6.83
21	A	930	911	2.85
22	A	928	910	58.17
23	A	888	870	32.25
24	A	713	699	1.38
25	A	634	622	3.50
26	A	271	265	0.58
27	A	28i	27i	15.88

Unscaled Zero Point Vibrational Energy (zpe) 19971.5 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19580.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G*

A	B	C
0.25752	0.25040	0.14202

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.207	-0.000	0.000
C2	-0.948	0.739	0.197
C3	-0.948	-0.738	-0.197
O4	0.376	1.145	-0.171
O5	0.375	-1.145	0.171
H6	1.841	-0.086	-0.902
H7	1.840	0.086	0.902
H8	-1.119	0.862	1.282
H9	-1.120	-0.861	-1.282
H10	-1.660	-1.359	0.362
H11	-1.660	1.359	-0.362

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2865	2.2865	1.4253	1.4253	1.1053	1.1053	2.7930	2.7932	3.1936	3.1936
C2	2.2865		1.5286	1.4321	2.3018	3.1083	2.9489	1.1059	2.1858	2.2212	1.0975
C3	2.2865	1.5286		2.3017	1.4321	2.9492	3.1082	2.1858	1.1059	1.0975	2.2212
O4	1.4253	1.4321	2.3017		2.3148	2.0483	2.1018	2.1040	2.7380	3.2703	2.0556
O5	1.4253	2.3018	1.4321	2.3148		2.1018	2.0484	2.7380	2.1040	2.0557	3.2703
H6	1.1053	3.1083	2.9492	2.0483	2.1018		1.8117	3.7987	3.0840	3.9335	3.8255
H7	1.1053	2.9489	3.1082	2.1018	2.0484	1.8117		3.0834	3.7988	3.8252	3.9333
H8	2.7930	1.1059	2.1858	2.1040	2.7380	3.7987	3.0834		3.0898	2.4637	1.8008
H9	2.7932	2.1858	1.1059	2.7380	2.1040	3.0840	3.7988	3.0898		1.8008	2.4637
H10	3.1936	2.2212	1.0975	3.2703	2.0557	3.9335	3.8252	2.4637	1.8008		2.8125
H11	3.1936	1.0975	2.2212	2.0556	3.2703	3.8255	3.9333	1.8008	2.4637	2.8125

picture of 1,3-Dioxolane state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	106.115	C1	O5	C3	106.118
C2	C3	O5	101.894	C2	C3	H9	110.938
C2	C3	H10	114.887	C3	C2	O4	101.893
C3	C2	H8	110.938	C3	C2	H11	114.888
O4	C1	O5	108.600	O4	C1	H6	107.320
O4	C1	H7	111.740	O4	C2	H8	111.243
O4	C2	H11	107.962	O5	C1	H6	111.740
O5	C1	H7	107.320	O5	C3	H9	111.242
O5	C3	H10	107.962	H6	C1	H7	110.157
H8	C2	H11	109.664	H9	C3	H10	109.664

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.190
2	C	-0.064
3	C	-0.064
4	O	-0.469
5	O	-0.469
6	H	0.138
7	H	0.138
8	H	0.142
9	H	0.142
10	H	0.157
11	H	0.157

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.154	0.000	0.000	1.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.757	-0.001	0.000
y	-0.001	-33.914	0.980
z	0.000	0.980	-29.352

Traceless
	x	y	z
x	5.876	-0.001	0.000
y	-0.001	-6.359	0.980
z	0.000	0.980	0.483

Polar
3z²-r²	0.967
x²-y²	8.157
xy	-0.001
xz	0.000
yz	0.980

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.633	-0.000	0.000
y	-0.000	5.044	0.084
z	0.000	0.084	5.158

<r²> (average value of r²) Å²

<r²>	93.919
(<r²>)^1/2	9.691

All results from a given calculation for C₃H₆O₂ (1,3-Dioxolane)

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

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All results from a given calculation for C3H6O2 (1,3-Dioxolane)

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C1)

All results from a given calculation for C₃H₆O₂ (1,3-Dioxolane)